RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136984
RefMet name	Karakoline
Systematic name	20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol
Synonyms	PubChem Synonyms
Exact mass	377.256609 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H35NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53240 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2 ,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1
InChIKey	HKQZUYOVMYOFIT-VHNBHZRZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@]([C@@H](C[C@H]23)C14)([C@H]5[C@H]6O)O)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Karakoline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Karakoline
External Links
Pubchem CID	441742
ChEBI ID	6113
KEGG ID	C08693
Spectral data for Karakoline standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)